1997 Fiscal Year Final Research Report Summary
Molecular Orbital Calculation of EPMA Spectrum of Oxygen Ion in Slag Used for Iron and Steel Making
| Project/Area Number |
08650875
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Metal making engineering
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| Research Institution | Himeji Institute of Technology |
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Principal Investigator |
MORISHITA Masao Himeji Inst., Tech., Fac., Eng., Associate Professor, 工学部, 講師 (60244696)
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| Co-Investigator(Kenkyū-buntansha) |
KOYAMA Koichiro Himeji Inst., Tech., Fac., Eng., Professor, 工学部, 教授 (60047595)
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| Project Period (FY) |
1996 – 1997
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| Keywords | Slag / SiOMICRON_2-Na_2OMICRON / Molecular orbital calculation / EPMA / OMICRON KAPPA_<alpha> spectrum / Si KAPPA_<beta> spectrum / content / density of state |
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| Research Abstract |
Anew method has been developed to simulate OMICRON KAPPA_<alpha> and Si KAPPA_<beta> spectra of SiOMICRON_2-Na_2OMICRON binary slags using the DV-X alphamolecular orbital calculation. The composition of the slag has been incorporated for the first time in the calculation of the OMICRON_<2p> and Si_<3p> partial densitiy of states (PDOS). The calculated OMICRON_<2p> and Si_<3p> PDOS dealing with the Na_2OMICRON content agreed well with the experimental OMICRON KAPPA_<alpha> and Si KAPPA_<beta> EPMA spectra of the 66.7mol%SiOMICRON_2-33.3mol%Na_2OMICRON 50mol%SiOMICRON_2-50mol%Na_2O and 42mol%SiOMICRON_2-58mol%Na_2OMICRON binary slags. The present method was found to provide a very useful means of clarifying the change in shape of the EPMA spectrum of the slag with the metal oxide content, and also of understanding the concept of basicity at the same time.
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